Arghya Bhowmik

20 papers A* 1Journal 19
YearRankTypeTitle / Venue / Authors
2026 J jnl
Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink.
CoRR
Jonas Elsborg, Felix Ærtebjerg, Luca A. Thiede, Alán Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik
2025 J jnl
Acoustic Classification of Maritime Vessels using Learnable Filterbanks.
CoRR
Jonas Elsborg, Tejs Vegge, Arghya Bhowmik
2025 J jnl
ELECTRA: A Symmetry-breaking Cartesian Network for Charge Density Prediction with Floating Orbitals.
CoRR
Jonas Elsborg, Luca A. Thiede, Alán Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik
2025 J jnl
GO-Diff: Data-free and amortized global structure optimization.
CoRR
Nikolaj Rønne, Tejs Vegge, Arghya Bhowmik
2025 J jnl
Graph2Mat: universal graph to matrix conversion for electron density prediction.
Mach. Learn. Sci. Technol.
Pol Febrer, Peter Bjørn Jørgensen, Miguel Pruneda, Alberto García, Pablo Ordejón, Arghya Bhowmik
2025 J jnl
Improving generative inverse design of molecular catalysts in small data regime.
Mach. Learn. Sci. Technol.
François R. J. Cornet, Pratham Deshmukh, Bardi Benediktsson, Mikkel N. Schmidt, Arghya Bhowmik
2025 A* conf
Kinetic Langevin Diffusion for Crystalline Materials Generation.
ICML
François R. J. Cornet, Federico Bergamin, Arghya Bhowmik, Juan Maria Garcia Lastra, Jes Frellsen, Mikkel N. Schmidt
2025 J jnl
Kinetic Langevin Diffusion for Crystalline Materials Generation.
CoRR
François R. J. Cornet, Federico Bergamin, Arghya Bhowmik, Juan Maria Garcia Lastra, Jes Frellsen, Mikkel N. Schmidt
2025 J jnl
Reinforcement Learning for Chemical Ordering in Alloy Nanoparticles.
CoRR
Jonas Elsborg, Arghya Bhowmik
2025 J jnl
Shoot from the HIP: Hessian Interatomic Potentials without derivatives.
CoRR
Andreas Burger, Luca A. Thiede, Nikolaj Rønne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alán Aspuru-Guzik
2024 J jnl
ArtiSAN: navigating the complexity of material structures with deep reinforcement learning.
Mach. Learn. Sci. Technol.
Jonas Elsborg, Arghya Bhowmik
2024 J jnl
Reducing training data needs with minimal multilevel machine learning (M3L).
Mach. Learn. Sci. Technol.
Stefan N. Heinen, Danish Khan, Guido Falk von Rudorff, Konstantin Karandashev, Daniel J. Arismendi-Arrieta, Alastair J. A. Price, Surajit Nandi, Arghya Bhowmik, Kersti Hermansson, O. Anatole von Lilienfeld
2023 J jnl
Equivariant Graph-Representation-Based Actor-Critic Reinforcement Learning for Nanoparticle Design.
J. Chem. Inf. Model.
Jonas Elsborg, Arghya Bhowmik
2022 J jnl
Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks.
Mach. Learn. Sci. Technol.
Jonas Busk, Peter Bjørn Jørgensen, Arghya Bhowmik, Mikkel N. Schmidt, Ole Winther, Tejs Vegge
2022 J jnl
Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT.
J. Chem. Inf. Model.
Surajit Nandi, Jonas Busk, Peter Bjørn Jørgensen, Tejs Vegge, Arghya Bhowmik
2022 J jnl
NeuralNEB - Neural Networks can find Reaction Paths Fast.
CoRR
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Ole Winther
2022 J jnl
NeuralNEB - neural networks can find reaction paths fast.
Mach. Learn. Sci. Technol.
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Peter Bjørn Jørgensen, Ole Winther
2022 J jnl
Transition1x - a Dataset for Building Generalizable Reactive Machine Learning Potentials.
CoRR
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther
2021 J jnl
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks.
CoRR
Jonas Busk, Peter Bjørn Jørgensen, Arghya Bhowmik, Mikkel N. Schmidt, Ole Winther, Tejs Vegge
2020 J jnl
DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction.
CoRR
Peter Bjørn Jørgensen, Arghya Bhowmik